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Molecule
2-Chloro-5-Fluorobenzenemethanamine
CAS: 202522-23-4 · C7H7ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 202522-23-4
- Molecular Formula
- C7H7ClFN
- Molecular Mass
- 159.59 g/mol
Identifiers
CAS Registry Number
202522-23-4
SMILES
NCc1cc(F)ccc1Cl
InChI Key
IGFBMQSUHFQVFE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H,4,10H2
Names and Synonyms
- 2-Chloro-5-Fluorobenzenemethanamine Synonym
- Benzenemethanamine, 2-chloro-5-fluoro- Synonym
- 2-Chloro-5-fluorobenzenemethanamine Synonym
- 2-Chloro-5-fluorobenzylamine Synonym
- (2-Chloro-5-fluorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.59 g/mol | CAS Common Chemistry |
| 159.59099999999998 g/mol | RDKit | |
| 159.591 g/mol | RDKit | |
| 159.588 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Cl)C(=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClFN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IGFBMQSUHFQVFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-fluorobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9378 | RDKit |
| Molar Refractivity | 39.30140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 159.025105124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 159.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClFN.
